Phase Transitions in Quantum Dots

We perform Hartree-Fock calculations to show that quantum dots (i.e. two dimensional systems of up to twenty interacting electrons in an external parabolic potential) undergo a gradual transition to a spin-polarized Wigner crystal with increasing magnetic field strength. The phase diagram and ground state energies have been determined. We tried to improve the ground state of the Wigner crystal by introducing a Jastrow ansatz for the wavefunction and performing a variational Monte Carlo calculation. The existence of so called magic numbers was also investigated. Finally, we also calculated the heat capacity associated with the rotational degree of freedom of deformed many-body states.Comment: 14 pages, 7 postscript figure

PubChem3D: Shape compatibility filtering using molecular shape quadrupoles

<p>Abstract</p> <p>Background</p> <p>PubChem provides a 3-D neighboring relationship, which involves finding the maximal shape overlap between two static compound 3-D conformations, a computationally intensive step. It is highly desirable to avoid this overlap computation, especially if it can be determined with certainty that a conformer pair cannot meet the criteria to be a 3-D neighbor. As such, PubChem employs a series of pre-filters, based on the concept of volume, to remove approximately 65% of all conformer neighbor pairs prior to shape overlap optimization. Given that molecular volume, a somewhat vague concept, is rather effective, it leads one to wonder: can the existing PubChem 3-D neighboring relationship, which consists of billions of shape similar conformer pairs from tens of millions of unique small molecules, be used to identify additional shape descriptor relationships? Or, put more specifically, can one place an upper bound on shape similarity using other "fuzzy" shape-like concepts like length, width, and height?</p> <p>Results</p> <p>Using a basis set of 4.18 billion 3-D neighbor pairs identified from single conformer per compound neighboring of 17.1 million molecules, shape descriptors were computed for all conformers. These steric shape descriptors included several forms of molecular volume and shape quadrupoles, which essentially embody the length, width, and height of a conformer. For a given 3-D neighbor conformer pair, the volume and each quadrupole component (Q_x, Q_y, and Q_z) were binned and their frequency of occurrence was examined. Per molecular volume type, this effectively produced three different maps, one per quadrupole component (Q_x, Q_y, and Q_z), of allowed values for the similarity metric, shape Tanimoto (ST) ≥ 0.8.</p> <p>The efficiency of these relationships (in terms of true positive, true negative, false positive and false negative) as a function of ST threshold was determined in a test run of 13.2 billion conformer pairs not previously considered by the 3-D neighbor set. At an ST ≥ 0.8, a filtering efficiency of 40.4% of true negatives was achieved with only 32 false negatives out of 24 million true positives, when applying the separate Q_x, Q_y, and Q_zmaps in a series (Q_xyz). This efficiency increased linearly as a function of ST threshold in the range 0.8-0.99. The Q_xfilter was consistently the most efficient followed by Q_yand then by Q_z. Use of a monopole volume showed the best overall performance, followed by the self-overlap volume and then by the analytic volume.</p> <p>Application of the monopole-based Q_xyzfilter in a "real world" test of 3-D neighboring of 4,218 chemicals of biomedical interest against 26.1 million molecules in PubChem reduced the total CPU cost of neighboring by between 24-38% and, if used as the initial filter, removed from consideration 48.3% of all conformer pairs at almost negligible computational overhead.</p> <p>Conclusion</p> <p>Basic shape descriptors, such as those embodied by size, length, width, and height, can be highly effective in identifying shape incompatible compound conformer pairs. When performing a 3-D search using a shape similarity cut-off, computation can be avoided by identifying conformer pairs that cannot meet the result criteria. Applying this methodology as a filter for PubChem 3-D neighboring computation, an improvement of 31% was realized, increasing the average conformer pair throughput from 154,000 to 202,000 per second per CPU core.</p

Multilevel blocking approach to the fermion sign problem in path-integral Monte Carlo simulations

A general algorithm toward the solution of the fermion sign problem in finite-temperature quantum Monte Carlo simulations has been formulated for discretized fermion path integrals with nearest-neighbor interactions in the Trotter direction. This multilevel approach systematically implements a simple blocking strategy in a recursive manner to synthesize the sign cancellations among different fermionic paths throughout the whole configuration space. The practical usefulness of the method is demonstrated for interacting electrons in a quantum dot.Comment: 4 pages RevTeX, incl. two figure

The PubChem chemical structure sketcher

PubChem is an important public, Web-based information source for chemical and bioactivity information. In order to provide convenient structure search methods on compounds stored in this database, one mandatory component is a Web-based drawing tool for interactive sketching of chemical query structures. Web-enabled chemical structure sketchers are not new, being in existence for years; however, solutions available rely on complex technology like Java applets or platform-dependent plug-ins. Due to general policy and support incident rate considerations, Java-based or platform-specific sketchers cannot be deployed as a part of public NCBI Web services. Our solution: a chemical structure sketching tool based exclusively on CGI server processing, client-side JavaScript functions, and image sequence streaming. The PubChem structure editor does not require the presence of any specific runtime support libraries or browser configurations on the client. It is completely platform-independent and verified to work on all major Web browsers, including older ones without support for Web2.0 JavaScript objects

Performance of an Operating High Energy Physics Data Grid: D0SAR-Grid

The D0 experiment at Fermilab's Tevatron will record several petabytes of data over the next five years in pursuing the goals of understanding nature and searching for the origin of mass. Computing resources required to analyze these data far exceed capabilities of any one institution. Moreover, the widely scattered geographical distribution of D0 collaborators poses further serious difficulties for optimal use of human and computing resources. These difficulties will exacerbate in future high energy physics experiments, like the LHC. The computing grid has long been recognized as a solution to these problems. This technology is being made a more immediate reality to end users in D0 by developing a grid in the D0 Southern Analysis Region (D0SAR), D0SAR-Grid, using all available resources within it and a home-grown local task manager, McFarm. We will present the architecture in which the D0SAR-Grid is implemented, the use of technology and the functionality of the grid, and the experience from operating the grid in simulation, reprocessing and data analyses for a currently running HEP experiment.Comment: 3 pages, no figures, conference proceedings of DPF04 tal

Crossover from Fermi liquid to Wigner molecule behavior in quantum dots

The crossover from weak to strong correlations in parabolic quantum dots at zero magnetic field is studied by numerically exact path-integral Monte Carlo simulations for up to eight electrons. By the use of a multilevel blocking algorithm, the simulations are carried out free of the fermion sign problem. We obtain a universal crossover only governed by the density parameter $r_s$. For $r_s>r_c$, the data are consistent with a Wigner molecule description, while for $r_s<r_c$, Fermi liquid behavior is recovered. The crossover value $r_c \approx 4$ is surprisingly small.Comment: 4 pages RevTeX, 3 figures, corrected Tabl

Social Preferences, Skill Segregation and Wage Dynamics

We study the earning structure and the equilibrium asignment of workers to firms in a model in which workers have social preferences, and skills are perfectly substitutable in production. Firms offer long-term contracts, and we allow for frictions in the labour market in the form of mobility costs. The model delivers specific predictions about the nature of worker flows, about the characteristic of workplace skill segregation, and about wage dispersion both within and cross firms. We shows that long-term contracts in the resence of social preferences associate within-firm wage dispersion with novel "internal labour market" features such as gradual promotions, productivity-unrelated wage increases, and downward wage flexibility. These three dynamic features lead to productivity-unrelated wage volatily within firms.Publicad

The Classic: Integration of Deoxyribonucleic Acid Specific for Rous Sarcoma Virus after Infection of Permissive and Nonpermissive Hosts: (RNA tumor viruses/reassociation kinetics/duck cells)

A relatively simple but stringent technique was developed to detect the integration of virus-specific DNA into the genomes of higher organisms. In both permissive (duck) and nonpermissive (mammalian) cells which normally contain no nucleotide sequences specific for Rous sarcoma virus, transformation by the virus results in the appearance of DNA specific for Rous sarcoma virus covalently integrated into strands of host-cell DNA containing reiterated sequences. Early after infection of mouse or duck cells by Rous sarcoma virus, unintegrated DNA specific for the virus can be demonstrated

Antioxidant vitamin intakes assessed using a food-frequency questionnaire: correlation with biochemical status in smokers and non-smokers

The increasing interest in the possible role of antioxidant vitamins in many disease states means that methods of assessing vitamin intakes which are suitable for large-scale investigations are now required. The suitability of the food-frequency questionnaire, which was developed by the Medical Research Council - Cardiff Group, for determining dietary intake of antioxidant vitamins in epidemiological studies was investigated in 196 Scottish men. The validity of the dietary data was assessed by comparison with serum vitamin concentrations, and separate analyses were performed for current smokers and non-smokers. The results showed that total energy intake and the percentage of energy derived from sugar were higher in smokers, and that both dietary and serum values of vitamin C, β-carotene and vitamin E were lower in smokers than non-smokers. After adjustment for serum lipids, energy intake and body mass index, correlation coefficients between dietary and serum vitamins C and E were similar for smokers (r 0.555 and 0.25 respectively) and non-smokers (r 0.58 and 0.32 respectively). Correlation between dietary and serum carotenes was reduced from 0.28 in non-smokers to 0.09 in smokers and correlations for retinol and total vitamin A were weakly significant only for non-smokers. The food-frequency questionnaire assigned > 70% of subjects correctly into the upper or lower plus adjacent tertiles of serum vitamin values, with the exception of β-carotene and total vitamin A for smokers. Thus, the food-frequency questionnaire appeared to be an adequate tool for assigning individuals into tertiles of serum antioxidant vitamins with the main exception of β-carotene for smokers. Marked differences do occur between the vitamins and between the smoking groups which may reflect reduced accuracy of reporting on the food-frequency questionnaire or differential absorption and metabolism of the vitamin

Science Goals and Overview of the Radiation Belt Storm Probes (RBSP) Energetic Particle, Composition, and Thermal Plasma (ECT) Suite on NASA’s Van Allen Probes Mission

The Radiation Belt Storm Probes (RBSP)-Energetic Particle, Composition, and Thermal Plasma (ECT) suite contains an innovative complement of particle instruments to ensure the highest quality measurements ever made in the inner magnetosphere and radiation belts. The coordinated RBSP-ECT particle measurements, analyzed in combination with fields and waves observations and state-of-the-art theory and modeling, are necessary for understanding the acceleration, global distribution, and variability of radiation belt electrons and ions, key science objectives of NASA’s Living With a Star program and the Van Allen Probes mission. The RBSP-ECT suite consists of three highly-coordinated instruments: the Magnetic Electron Ion Spectrometer (MagEIS), the Helium Oxygen Proton Electron (HOPE) sensor, and the Relativistic Electron Proton Telescope (REPT). Collectively they cover, continuously, the full electron and ion spectra from one eV to 10’s of MeV with sufficient energy resolution, pitch angle coverage and resolution, and with composition measurements in the critical energy range up to 50 keV and also from a few to 50 MeV/nucleon. All three instruments are based on measurement techniques proven in the radiation belts. The instruments use those proven techniques along with innovative new designs, optimized for operation in the most extreme conditions in order to provide unambiguous separation of ions and electrons and clean energy responses even in the presence of extreme penetrating background environments. The design, fabrication and operation of ECT spaceflight instrumentation in the harsh radiation belt environment ensure that particle measurements have the fidelity needed for closure in answering key mission science questions. ECT instrument details are provided in companion papers in this same issue. In this paper, we describe the science objectives of the RBSP-ECT instrument suite on the Van Allen Probe spacecraft within the context of the overall mission objectives, indicate how the characteristics of the instruments satisfy the requirements to achieve these objectives, provide information about science data collection and dissemination, and conclude with a description of some early mission results